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Zn3CuAg2

Alexandria ALEX

Alex-ID: agm005678364 · Space group: Cmmm (#65)

Basic Information

Formula
Zn3CuAg2
Alex-ID
agm005678364
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
182.61
ų
Cell a
4.2029
Å
Cell b
6.6532
Å
Cell c
6.8828
Å
α angle
90.00
°
β angle
89.99
°
γ angle
71.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3CuAg2
Zn
6.00 · 50.0%
Cu
2.00 · 16.7%
Ag
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0339
eV/atom
Formation energy
-0.0246
eV/atom
Corrected total energy
-27.6892
eV
Raw total energy
-27.6892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
1.7255
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Zn7Ag6 Zn8Cu5 ZnAg2

Computed at

2023-08-29 15:27:22.326765

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005678364).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005678364
data_agm005678364
_cell_length_a     4.20288
_cell_length_b     6.65319
_cell_length_c     6.88282
_cell_angle_alpha  89.99705
_cell_angle_beta   89.99066
_cell_angle_gamma  71.58760
_cell_volume       182.60863
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Zn1 Zn 0.82690 0.34646 0.77102 1.00000
  Zn2 Zn 0.49974 1.00000 0.24069 1.00000
  Zn3 Zn 0.17310 0.65354 0.22898 1.00000
  Zn4 Zn 0.82663 0.34646 0.22898 1.00000
  Zn5 Zn 0.17337 0.65354 0.77102 1.00000
  Zn6 Zn 0.50026 0.00000 0.75931 1.00000
  Cu1 Cu 0.33556 0.32887 1.00000 1.00000
  Cu2 Cu 0.66444 0.67113 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
  Ag3 Ag 0.33386 0.33228 0.50000 1.00000
  Ag4 Ag 0.66614 0.66772 0.50000 1.00000
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